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DOE OSTI2023

Hierarchical Model Reduction Driven by Machine Learning for Parametric Advection-Diffusion-Reaction Problems in the Presence of Noisy Data

Abstract We propose a new approach to generate a reliable reduced model for a parametric elliptic problem, in the presence of noisy data. The reference model reduction procedure is the directional HiPOD method, which combines Hierarchical Model reduction with a standard Proper Orthogonal Decomposition, according to an offline/online paradigm. In this paper we show that directional HiPOD looses in terms of accuracy when problem data are affected by noise. This is due to the interpolation driving the online phase, since it replicates, by definition, the noise trend. To overcome this limit, we replace interpolation with Machine Learning fitting models which better discriminate relevant physical features in the data from irrelevant unstructured noise. The numerical assessment, although preliminary, confirms the potentialities of the new approach.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1992

Volatile species in halide-activated-diffusion coating packs

An atmospheric pressure sampling mass spectrometer was used to identify the vapor species generated in a halide-activated cementation pack. Pack powder mixtures containing a Cr-Al binary masteralloy powder, an NH4Cl activator salt, and either ZrO2 or Y2O3 (or neither) were analyzed at 1000 C. Both the equilibrium calculations for the pack and mass spectrometer results indicated that volatile AlCl(x) and CrCl(y) species were generated by the pack powder mixture; in packs containing the reactive element oxide, volatile ZrCl(z) and YCl(w) species were formed by the conversion of their oxide sources.

Bianco, Robert↗

NASA NTRS2015

Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

Ytterbium disilicate is of interest as a potential environmental barrier coating for aerospace applications, notably for use in next generation jet turbine engines. In such applications, the transport of oxygen and water vapor through these coatings to the ceramic substrate is undesirable if high temperature oxidation is to be avoided. In an effort to understand the diffusion process in these materials, we have performed kinetic Monte Carlo simulations of vacancy-mediated and interstitial oxygen diffusion in Ytterbium disilicate. Oxygen vacancy and interstitial site energies, vacancy and interstitial formation energies, and migration barrier energies were computed using Density Functional Theory. We have found that, in the case of vacancy-mediated diffusion, many potential diffusion paths involve large barrier energies, but some paths have barrier energies smaller than one electron volt. However, computed vacancy formation energies suggest that the intrinsic vacancy concentration is small. In the case of interstitial diffusion, migration barrier energies are typically around one electron volt, but the interstitial defect formation energies are positive, with the result that the disilicate is unlikely to exhibit experience significant oxygen permeability except at very high temperature.

Coatings↗

NASA NTRS1976

A local diffusion process associated with the sweeping of energetic particles by Io

A local, turbulent diffusion process which may rapidly refill the partial cavity of energetic particles created by Io's passage through a flux tube is discussed. A model is developed of Io's sweeping action on energetic particles in which a wake is formed behind the flux tube threading Io. It is shown to be possible that this wake contains an excess of positive charge, thereby creating an electric field. The particle drift produced by this field, coupled with the density gradient of energetic protons, can generate an instability. It is this instability that is responsible for the turbulent diffusion process. The sweeping of energetic particles is also discussed in relation to particle energy and pitch angle distribution.

Huba, J. D.↗

DOE OSTI2015

TURBULENT COSMIC-RAY REACCELERATION AT RADIO RELICS AND HALOS IN CLUSTERS OF GALAXIES

Radio relics are synchrotron emission found on the periphery of galaxy clusters. From the position and the morphology, it is often believed that the relics are generated by cosmic-ray (CR) electrons accelerated at shocks through a diffusive shock acceleration (DSA) mechanism. However, some radio relics have harder spectra than the prediction of the standard DSA model. One example is observed in the cluster 1RXS J0603.3+4214, which is often called the “Toothbrush Cluster.” Interestingly, the position of the relic is shifted from that of a possible shock. In this study, we show that these discrepancies in the spectrum and the position can be solved if turbulent (re)acceleration is very effective behind the shock. This means that for some relics turbulent reacceleration may be the main mechanism to produce high-energy electrons, contrary to the common belief that it is the DSA. Moreover, we show that for efficient reacceleration, the effective mean free path of the electrons has to be much smaller than their Coulomb mean free path. We also study the merging cluster 1E 0657−56, or the “Bullet Cluster,” in which a radio relic has not been found at the position of the prominent shock ahead of the bullet. We indicate that a possible relic at the shock is obscured by the observed large radio halo that is generated by strong turbulence behind the shock. We propose a simple explanation of the morphological differences of radio emission among the Toothbrush, the Bullet, and the Sausage (CIZA J2242.8+5301) Clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2011

The potential role of electric fields and plasma barodiffusion on the inertial confinement fusion database

The generation of strong, self-generated electric fields (GV/m) in direct-drive, inertial-confinement-fusion (ICF) capsules has been reported [Rygg et al., Science 319, 1223 (2008); Li et al., Phys. Rev. Lett. 100, 225001 (2008)]. A candidate explanation for the origin of these fields based on charge separation across a plasma shock front was recently proposed [Amendt et al., Plasma Phys. Controlled Fusion 51 124048 (2009)]. The question arises whether such electric fields in imploding capsules can have observable consequences on target performance. Two well-known anomalies come to mind: (1) an observed {approx_equal}2x greater-than-expected deficit of neutrons in an equimolar D{sup 3}He fuel mixture compared with hydrodynamically equivalent D [Rygg et al., Phys. Plasmas 13, 052702 (2006)] and DT [Herrmann et al., Phys. Plasmas 16, 056312 (2009)] fuels, and (2) a similar shortfall of neutrons when trace amounts of argon are mixed with D in indirect-drive implosions [Lindl et al., Phys. Plasmas 11, 339 (2004)]. A new mechanism based on barodiffusion (or pressure gradient-driven diffusion) in a plasma is proposed that incorporates the presence of shock-generated electric fields to explain the reported anomalies. For implosions performed at the Omega laser facility [Boehly et al., Opt. Commun. 133, 495 (1997)], the (low Mach number) return shock has an appreciable scale length over which the lighter D ions can diffuse away from fuel center. The depletion of D fuel is estimated and found to lead to a corresponding reduction in neutrons, consistent with the anomalies observed in experiments for both argon-doped D fuels and D{sup 3}He equimolar mixtures. The reverse diffusional flux of the heavier ions toward fuel center also increases the pressure from a concomitant increase in electron number density, resulting in lower stagnation pressures and larger imploded cores in agreement with gated, self-emission, x-ray imaging data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2011

Towards Simulating a Realistic Planetary Seismic Wavefield: The Contribution of the Megaregolith and Low-Velocity Waveguides

Lunar seismograms are distinctly different from their terrestrial counterparts. The Apollo lunar seismometers recorded moonquakes without distinct P- or S-wave arrivals; instead waves arrive as a diffuse coda that decays over several hours making the identification of body waves difficult. The unusual character of the lunar seismic wavefield is generally tied to properties of the megaregolith: it consists of highly fractured and broken crustal rock, the result of extensive bombardment of the Moon. The megaregolith extends several kilometers into the lunar crust, possibly into the mantle in some regions, and is covered by a thin coating of fine-scale dust. These materials possess very low seismic velocities that strongly scatter the seismic wavefield at high frequencies. Directly modeling the effects of the megaregolith to simulate an accurate lunar seismic wavefield is a challenging computational problem, owing to the inherent 3-D nature of the problem and the high frequencies (greater than 1 Hz) required. Here we focus on modeling the long duration code, studying the effects of the low velocities found in the megaregolith. We produce synthetic seismograms using 1-D slowness integration methodologies, GEMINI and reflectivity, and a 3-D Cartesian finite difference code, Wave Propagation Program, to study the effect of thin layers of low velocity on the surface of a planet. These codes allow us generate seismograms with dominant frequencies of approximately 1 Hz. For background lunar seismic structure we explore several models, including the recent model of Weber et al., Science, 2011. We also investigate variations in megaregolithic thickness, velocity, attenuation, and seismogram frequency content. Our results are compared to the Apollo seismic dataset, using both a cross correlation technique and integrated envelope approach to investigate coda decay. We find our new high frequency results strongly support the hypothesis that the long duration of the lunar seismic codes is generated by the presence of the low velocity megaregolith, and that the diffuse arrivals are a combination of scattered energy and multiple reverberations within this layer. The 3-D modeling indicates the extreme surface topography of the Moon adds only a small contribution to scattering effects, though local geology may play a larger role. We also study the effects of the megaregolith on core reflected and converted phases and other body waves. Our analysis indicates detection of core interacting arrivals with a polarization filter technique is robust and lends the possibility of detecting other body waves from the Moon.

Schmerr, Nicholas C.↗

DOE OSTI2014

Room temperature performance of mid-wavelength infrared InAsSb nBn detectors

In this work, we investigate the high temperature performance of mid-wavelength infrared InAsSb-AlAsSb nBn detectors with cut-off wavelengths near 4.5 μm. The quantum efficiency of these devices is 35% without antireflection coatings and does not change with temperature in the 77–325 K temperature range, indicating potential for room temperature operation. The current generation of nBn detectors shows an increase of operational bias with temperature, which is attributed to a shift in the Fermi energy level in the absorber. Analysis of the device performance shows that operational bias and quantum efficiency of these detectors can be further improved. The device dark current stays diffusion limited in the 150 K–325 K temperature range and becomes dominated by generation-recombination processes at lower temperatures. Detector detectivities are D*(λ) = 1 × 10{sup 9} (cm Hz{sup 0.5}/W) at T = 300 K and D*(λ) = 5 × 10{sup 9} (cm Hz{sup 0.5}/W) at T = 250 K, which is easily achievable with a one stage TE cooler.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Anomalous transport of Sb in laser irradiated Ge

Excimer laser annealing is shown to be very promising to promote Sb incorporation in Ge up to concentrations as high as 1 Multiplication-Sign 10{sup 21} at./cm{sup 3}. However, we demonstrate that when Ge is melted by laser irradiation, a high excess of vacancies is generated in the molten region. These vacancies induce Sb electrical deactivation at the melt depth through the formation of Sb{sub m}-V{sub n} complexes that act as a sink for further Sb atoms, even leading Sb to back-diffuse towards the surface, against the concentration gradient. These results are fundamental for the realization of new generation Ge-based micro and optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Diffusion of acceptor dopants in monoclinic 𝛽−Ga 2⁢ O 3

𝛽−Ga 2 ⁢O 3 is a promising material for next-generation power electronics because of its ultrawide band gap and high critical breakdown voltage. However, realizing its full potential requires precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the diffusion behavior of eight potential deep-level substitutional acceptors (Au, Ca, Co, Cu, Fe, Mg, Mn, and Ni) in 𝛽−Ga 2 ⁢O 3 . We consider two key diffusion mechanisms: (i) interstitial diffusion under nonequilibrium conditions relevant to ion implantation, and (ii) trap-limited diffusion (TLD) under near-equilibrium thermal annealing conditions. Our results reveal a strong diffusion anisotropy along the 𝑏 and 𝑐 axes, with dopant behavior governed by competition between diffusion and incorporation (or dissociation) activation energies. Under interstitial diffusion, Ca$^{2+}_{i}$ and Mg$^{2+}_{i}$ show the most favorable combination of low migration and incorporation barriers, making them promising candidates for efficient doping along the 𝑏 and 𝑐 axes, respectively. In contrast, Au$^{+}_{i}$ diffuses readily, but exhibits an incorporation barrier that exceeds 5 eV, rendering it ineffective as a dopant. From a thermal stability perspective, Co$^{2+}_{i}$ shows poor activation but high diffusion barriers, which may suppress undesirable migration at elevated temperatures. Under trap-limited diffusion, the dissociation of dopant-host complexes controls mobility. Mg$^{2+}_{i}$ again emerges as a leading candidate, exhibiting the lowest dissociation barriers along both axes, whereas Co$^{2+}_{i}$ and Fe$^{2+}_{i}$ display the highest barriers, suggesting improved dopant retention under thermal stress. In conclusion, our findings guide dopant selection by balancing activation and thermal stability, essential for robust semi-insulating substrates.

Defects↗

NASA NTRS1991

Feasibility of solar power for Mars

NASA, through Project Pathfinder, has put in place an advanced technology program to address future needs of manned space exploration. Included in the missions under study is the establishment of outposts on the surface of Mars. The Surface Power program in Pathfinder is aimed at providing photovoltaic array technology for such an application (as well as for the lunar surface). Another important application is for unmanned precursor missions, such as the photovoltaic-power aircraft, which will scout landing sites and investigate Mars geology for a 1 to 2 year mission without landing on the surface. Effective design and utilization of solar energy depend to a large extent on adequate knowledge of solar radiation characteristics in the region of solar energy system operation. The two major climatic components needed for photovoltaic system designs are the distributions of solar insolation and ambient temperature. These distributions for the Martian climate are given at the two Viking lander locations but can also be used, to the first approximation, for other latitudes. One of the most important results is that there is a large diffuse component of the insolation, even at high optical depth, so that solar energy system operation is still possible. If the power system is to continue to generate power even on high optical opacity days, it is thus important that the photovoltaic system be designed to collect diffuse irradiance as well as direct. In absence of long term insolation and temperature data for Mars, the data presented can be used until updated data are available. The ambient temperature data are given as measured directly by the temperature sensor; the insolation data are calculated from optical depth measurements of the atmosphere.

Appelbaum, Joseph↗

DOE OSTI2021

An efficient reconstruction algorithm for diffusion on triangular grids using the nodal discontinuous Galerkin method

High-energy-density (HED) hydrodynamics studies such as those relevant to inertial confinement fusion and astrophysics require highly disparate densities, temperatures, viscosities, and other diffusion parameters over relatively short spatial scales. This presents a challenge for high-order accurate methods to effectively resolve the hydrodynamics at these scales, particularly in the presence of highly disparate diffusion. A significant volume of engineering and physics applications use an unstructured discontinuous Galerkin (DG) method developed based on the finite element mesh generation and algorithmic framework. This work discusses the application of an affine reconstructed nodal DG method for unstructured grids of triangles. Solving the diffusion terms in the DG method is non-trivial due to the solution representations being piecewise continuous. Hence, the diffusive flux is not defined on the interface of elements. The proposed numerical approach reconstructs a smooth solution in a parallelogram that is enclosed by the quadrilateral formed by two adjacent triangle elements. The interface between these two triangles is the diagonal of the enclosed parallelogram. Similar to triangles, the mapping of parallelograms from a physical domain to a reference domain is an affine mapping, which is necessary for an accurate and efficient implementation of the numerical algorithm. Thus, all computations can still be performed on the reference domain, which promotes efficiency in computation and storage. This reconstruction does not make assumptions on choice of polynomial basis. Reconstructed DG algorithms have previously been developed for modal implementations of the convection–diffusion equations. However, to the best of the authors’ knowledge, this is the first practical guideline that has been proposed for applying the reconstructed algorithm on a nodal discontinuous Galerkin method with a focus on accuracy and efficiency. As a result, the algorithm is demonstrated on a number of benchmark cases as well as a challenging substantive problem in HED hydrodynamics with highly disparate diffusion parameters.

Computational efficiency↗

DOE OSTI2014

High-efficiency micro-energy generation based on free-carrier-modulated ZnO:N piezoelectric thin films

The free-carrier-modulated ZnO:N thin film-based flexible nanogenerators (NZTF-FNGs) are proposed and experimentally demonstrated. The suggested flexible nanogenerators (FNGs) are fabricated using N-doped ZnO thin films (NZTFs) as their piezoelectric active elements, which are deposited by a radio frequency magnetron sputtering technique with an N{sub 2}O reactive gas as an in situ dopant source. Considerable numbers of N atoms are uniformly incorporated into NZTFs overall during their growth, which would enable them to significantly compensate the unintentional background free electron carriers both in the bulk and at the surface of ZnO thin films (ZTFs). This N-doping approach is found to remarkably enhance the performance of NZTF-FNGs, which shows output voltages that are almost two orders of magnitude higher than those of the conventionally grown ZnO thin film-based FNGs. This is believed to be a result of both substantial screening effect suppression in the ZTF bulk and more reliable Schottky barrier formation at the ZTF interfaces, which is all mainly caused by the N-compensatory doping process. Furthermore, the NZTF-FNGs fabricated are verified via charging tests to be suitable for micro-energy harvesting devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Synergetic Effect of Aluminum Oxide and Organic Halide Salts on Two‐Dimensional Perovskite Layer Formation and Stability Enhancement of Perovskite Solar Cells

Long-chain organic halide salts are widely used in perovskite-based optoelectronic devices for surface passivation owing to their capability to interact with the surface defects of perovskites. Here, aluminum oxide (AlO x ) is introduced via atomic layer deposition onto octylammonium iodide (OAI) to exploit the benefits of organic halide salts without generating undesired defects. The devices incorporating AlO x on OAI-treated perovskite (OAI/AlO x ) show enhancement in both device performance and photo-stability compared to those with only treatment. A diffusion of aluminum from AlO x into the perovskite through surface characterization contributes to a uniform photo-generated carrier transport in both the surface and the bulk of the perovskite absorber. In addition, it is revealed that light-induced two-dimensional perovskite formation on OAI/AlO x . This may be ascribed to preventing the loss of OA cations due to the presence of AlO x , leading to a decrease in the number of iodine anions which suppresses the light-induced degradation of corresponding devices. Consequently, the devices show over 24% efficiency and retain their efficiency over 1000 hours under continuous light illumination.

14 SOLAR ENERGY↗

DOE OSTI2020

Comparative Studies of Optoelectrical Properties of Prominent PV Materials: Halide Perovskite, CdTe, and GaAs

We compare three representative high performance PV materials: halide perovskite MAPbI3, CdTe, and GaAs, in terms of photoluminescence (PL) efficiency, PL lineshape, carrier diffusion, and surface recombination and passivation, over multiple orders of photo-excitation density or carrier density appropriate for different applications. An analytic model is used to describe the excitation density dependence of PL intensity and extract the internal PL efficiency and multiple pertinent recombination parameters. A PL imaging technique is used to obtain carrier diffusion length without using a PL quencher, thus, free of unintended influence beyond pure diffusion. Our results show that perovskite samples tend to exhibit lower Shockley-Read-Hall (SRH) recombination rate in both bulk and surface, thus higher PL efficiency than the inorganic counterparts, particularly under low excitation density, even with no or preliminary surface passivation. PL lineshape and diffusion analysis indicate that there is considerable structural disordering in the perovskite materials, and thus photo-generated carriers are not in global thermal equilibrium, which in turn suppresses the nonradiative recombination. This study suggests that relatively low point-defect density, less detrimental surface recombination, and moderate structural disordering contribute to the high PV efficiency in the perovskite. This comparative photovoltaics study provides more insights into the fundamental material science and the search for optimal device designs by learning from different technologies.

14 SOLAR ENERGY↗

NASA NTRS2017

Kinetic Monte Carlo Simulations of Oxygen Diffusion in Environmental Barrier Coating Materials

Good, Brian S.↗

NASA NTRS2017

Kinetic Monte Carlo Simulations of Oxygen Diffusion in Environmental Barrier Coating Materials

Ceramic Matrix Composite (CMC) materials are of interest for use in next-generation turbine engine components, offering a number of significant advantages, including reduced weight and high operating temperatures. However, in the hot environment in which such components operate, the presence of water vapor can lead to corrosion and recession, limiting the useful life of the components. Such degradation can be reduced through the use of Environmental Barrier Coatings (EBCs) that limit the amount of oxygen and water vapor reaching the component. Candidate EBC materials include Yttrium and Ytterbium silicates. In this work we present results of kinetic Monte Carlo (kMC) simulations of oxygen diffusion, via the vacancy mechanism, in Yttrium and Ytterbium disilicates, along with a brief discussion of interstitial diffusion. An EBC system typically includes a bond coat located between the EBC and the component surface. Bond coat materials are generally chosen for properties other than low oxygen diffusivity, but low oxygen diffusivity is nevertheless a desirable characteristic, as the bond coat could provide some additional component protection, particularly in the case where cracks in the coating system provide a direct path from the environment to the bond coat interface. We have therefore performed similar kMC simulations of oxygen diffusion in this material.

Good, Brian S.↗

DOE OSTI2024

Neutronics and Thermo-Fluids Simulation of Generic Pebble-Bed Fluoride-Salt-Cooled High-Temperature Reactor

The fluoride-salt-cooled high-temperature reactor (FHR) is one of the advanced reactors that has been attracting considerable interest from both the research community and the nuclear industry. To help facilitate the nuclear community's familiarity with the FHR, Kairos Power has developed a generic FHR (gFHR) benchmark. In the research performed here, this benchmark was used to assess innovative modeling methods that combine stochastic and deterministic computer codes to perform the design and analysis of the gFHR. Further, the Monte Carlo code Serpent 2 was used to generate few-group cross sections that were then used in the neutron diffusion and thermal-fluids code AGREE to perform full-core neutronics and thermal-fluids steady-state and transient core analysis. The Argonne National Laboratory code SAM was then used to model the gFHR system and to simulate the load-follow operation of the gFHR.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗